Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q1069WKM8G
EPA CompTox DTXSID80866580

Structure

InChI Key LZKANMYVPJZLEW-UHFFFAOYSA-N
Smiles COC1(F)C(F)(F)C1(F)Cl
InChI
InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Cl1F4O1
Molecular Weight 177.98
AlogP 1.85
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 56689-41-9
NORMAN SUSDAT
FDA SRS Q1069WKM8G